cis-(1R,3R)-3-[[3-bromo-1-[3-[2-(dimethylamino)ethyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide

C26H32BrN9OS — CID 147182823

IUPACcis-(1R,3R)-3-[[3-bromo-1-[3-[2-(dimethylamino)ethyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)c(CCN(C)C)c4)c3n2)C1
InChIInChI=1S/C26H32BrN9OS/c1-15-32-33-23(38-15)19-7-6-18(12-16(19)9-11-35(4)5)36-22-20(21(27)34-36)14-29-25(31-22)30-17-8-10-26(2,13-17)24(37)28-3/h6-7,12,14,17H,8-11,13H2,1-5H3,(H,28,37)(H,29,30,31)/t17-,26-/m1/s1
InChIKeyBZXMJNNWMMPTPT-WGDIFIGCSA-N
MW598.58 g/mol
LogP4.23
Rot. Bonds8

About cis-(1R,3R)-3-[[3-bromo-1-[3-[2-(dimethylamino)ethyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide

cis-(1R,3R)-3-[[3-bromo-1-[3-[2-(dimethylamino)ethyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide (PubChem CID 147182823) has the molecular formula C26H32BrN9OS and a molecular weight of 598.58 g/mol. Its IUPAC name is cis-(1R,3R)-3-[[3-bromo-1-[3-[2-(dimethylamino)ethyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3R)-3-[[3-bromo-1-[3-[2-(dimethylamino)ethyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
PubChem CID147182823
Molecular FormulaC26H32BrN9OS
Molecular Weight598.58 g/mol
Exact Mass597.16
IUPAC Namecis-(1R,3R)-3-[[3-bromo-1-[3-[2-(dimethylamino)ethyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)c(CCN(C)C)c4)c3n2)C1
InChIInChI=1S/C26H32BrN9OS/c1-15-32-33-23(38-15)19-7-6-18(12-16(19)9-11-35(4)5)36-22-20(21(27)34-36)14-29-25(31-22)30-17-8-10-26(2,13-17)24(37)28-3/h6-7,12,14,17H,8-11,13H2,1-5H3,(H,28,37)(H,29,30,31)/t17-,26-/m1/s1
InChIKeyBZXMJNNWMMPTPT-WGDIFIGCSA-N
XLogP4.23
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.58
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze cis-(1R,3R)-3-[[3-bromo-1-[3-[2-(dimethylamino)ethyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-[[3-bromo-1-[3-[2-(dimethylamino)ethyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,3R)-3-[[3-bromo-1-[3-[2-(dimethylamino)ethyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide (CID 147182823) is cis-(1R,3R)-3-[[3-bromo-1-[3-[2-(dimethylamino)ethyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1R,3R)-3-[[3-bromo-1-[3-[2-(dimethylamino)ethyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,3R)-3-[[3-bromo-1-[3-[2-(dimethylamino)ethyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide is CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)c(CCN(C)C)c4)c3n2)C1.
What is the InChIKey of cis-(1R,3R)-3-[[3-bromo-1-[3-[2-(dimethylamino)ethyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?
The InChIKey is BZXMJNNWMMPTPT-WGDIFIGCSA-N. The full InChI is InChI=1S/C26H32BrN9OS/c1-15-32-33-23(38-15)19-7-6-18(12-16(19)9-11-35(4)5)36-22-20(21(27)34-36)14-29-25(31-22)30-17-8-10-26(2,13-17)24(37)28-3/h6-7,12,14,17H,8-11,13H2,1-5H3,(H,28,37)(H,29,30,31)/t17-,26-/m1/s1.
What are the key properties of cis-(1R,3R)-3-[[3-bromo-1-[3-[2-(dimethylamino)ethyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?
cis-(1R,3R)-3-[[3-bromo-1-[3-[2-(dimethylamino)ethyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide has a molecular weight of 598.58 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-3-[[3-bromo-1-[3-[2-(dimethylamino)ethyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 147182823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).